smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C(C=C)N(C=O)C=C1 | C=Cc1c(Cl)ccn1C=O | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 155.584 | 41.6815 | 1.8228 | 2 | 0 | 16 | 22 |
NCC(=C)CS(=O)(=O)NO | C=C(CN)CS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 166.202 | 36.9034 | -1.1901 | 4 | 3 | 20 | 92.42 | |
CC1=CC2=C(S1)C=CCO2 | Cc1cc2c(s1)C=CCO2 | false | CC1CC2CCCCC2C1 | C1=Cc2sccc2OC1 | 152.218 | 43.585 | 2.46212 | 2 | 0 | 18 | 9.23 |
ClC1=CNN2C(=C)CN=C12 | C=C1CN=C2C(Cl)=CNN12 | false | CC1CCC2C(C)CCC12 | C=C1CN=C2C=CNN12 | 155.588 | 40.3527 | 0.8126 | 3 | 1 | 16 | 27.63 |
CCN1SC(=O)N=C1C#C | C#Cc1nc(=O)sn1CC | false | CCC1CC(C)CC1CC | O=c1nc[nH]s1 | 154.194 | 39.983 | 0.306 | 4 | 0 | 16 | 34.89 |
O=S1(=O)COC2CC2CN1 | O=S1(=O)COC2CC2CN1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)COC2CC2CN1 | 163.198 | 34.7695 | -0.718 | 3 | 1 | 19 | 55.4 |
CCC1OCC2=CSC=C12 | CCC1OCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 154.234 | 42.14 | 2.7294 | 2 | 0 | 20 | 9.23 |
CS(=O)(=O)C1(O)CC1C=O | CS(=O)(=O)C1(O)CC1C=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
CCC(=O)N=C1NSC=N1 | CCC(=O)N=c1ncs[nH]1 | false | CCC(C)CC1CCCC1 | N=c1ncs[nH]1 | 157.198 | 37.3257 | 0.3085 | 3 | 1 | 17 | 58.11 |
CC1(COC1)S(=O)(=O)C=O | CC1(S(=O)(=O)C=O)COC1 | false | CCC(C)(C)C1(C)CCC1 | C1COC1 | 164.182 | 34.8943 | -0.6197 | 4 | 0 | 18 | 60.44 |
CCN(N)S(=O)(=O)C1CO1 | CCN(N)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 75.93 |
CCC(O)S(=O)(=O)CC=O | CCC(O)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CC | 166.198 | 36.1486 | -0.6715 | 4 | 1 | 20 | 71.44 | |
CC1CCC2=C(O1)SC=N2 | CC1CCc2ncsc2O1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)OCCC2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
O=CC1CC2=C(N1)C=NS2 | O=CC1Cc2sncc2N1 | false | CCC1CC2CCCC2C1 | c1nsc2c1NCC2 | 154.194 | 39.2927 | 0.6786 | 4 | 1 | 16 | 41.99 |
CN(CC#N)N(C)C(N)=S | CN(CC#N)N(C)C(N)=S | true | CCCC(C)C(C)C(C)C | 158.23 | 42.7914 | -0.46782 | 3 | 1 | 20 | 56.29 | |
C#CC1=C(C=CS1)C1CN1 | C#Cc1sccc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 149.218 | 42.9977 | 1.3737 | 2 | 1 | 17 | 21.94 |
C=NNC1CNS(=O)(=O)C1 | C=NNC1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
CC1C(NCS1(=O)=O)C#N | CC1C(C#N)NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNC1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 69.96 |
CC1C=CC2=C1C(Cl)=CN2 | CC1C=Cc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2[nH]ccc2C1 | 153.612 | 43.2517 | 2.7984 | 0 | 1 | 18 | 15.79 |
ON1C(=S)NC(C=C)C1=N | C=CC1NC(=S)N(O)C1=N | false | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 157.198 | 41.0709 | 0.09757 | 3 | 3 | 17 | 59.35 |
CNC(=S)NCC=CCN | CNC(=S)NCC=CCN | true | CCCCCCC(C)CC | 159.258 | 47.8548 | -0.4048 | 2 | 3 | 23 | 50.08 | |
O=S1(=O)CC2=CC=CN=C12 | O=S1(=O)Cc2cccnc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Cc2cccnc21 | 155.178 | 35.1268 | 0.3689 | 3 | 0 | 15 | 47.03 |
CON1C(=N)CCS1(=O)=O | CON1C(=N)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CCS(=O)(=O)N1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
CC1CCOC2=C1N=NS2 | CC1CCOc2snnc21 | false | CC1CCCC2CCCC12 | C1COc2snnc2C1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
CCNC1=CC=C(NC)S1 | CCNc1ccc(NC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.254 | 48.0294 | 2.2216 | 3 | 2 | 22 | 24.06 |
C=CC1=NOC2=CSN=C12 | C=Cc1noc2csnc12 | false | CCC1CCC2CCCC12 | c1noc2csnc12 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
O=CNC1CNC(=S)NC1 | O=CNC1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCCCN1 | 159.214 | 41.5911 | -1.4213 | 2 | 3 | 19 | 53.16 |
CCON1CC(C)NC1=S | CCON1CC(C)NC1=S | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CCC1OC=COS1(=O)=O | CCC1OC=COS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COC=CO1 | 164.182 | 34.3088 | 0.5703 | 4 | 0 | 18 | 52.6 |
CC1CC11COS(=O)(=O)O1 | CC1CC12COS(=O)(=O)O2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)OCC2(CC2)O1 | 164.182 | 32.4688 | 0.0566 | 4 | 0 | 18 | 52.6 |
NC1CN(C1)C1=CC=CS1 | NC1CN(c2cccs2)C1 | false | CC1CC(C2CCCC2)C1 | c1csc(N2CCC2)c1 | 154.238 | 44.5074 | 0.8954 | 3 | 1 | 20 | 29.26 |
COCCNC1=CN=CS1 | COCCNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 158.226 | 42.4797 | 1.2014 | 4 | 1 | 20 | 34.15 |
CC1(OC1S(N)(=O)=O)C=C | C=CC1(C)OC1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CO1 | 163.198 | 36.5822 | -0.4241 | 3 | 1 | 19 | 72.69 |
CN(CC1=CN=CS1)N=C | C=NN(C)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 43.13 | 1.1905 | 4 | 0 | 19 | 28.49 |
CN=C1NN=C(CC=C)S1 | C=CCc1n[nH]c(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 155.226 | 41.8527 | 0.7302 | 3 | 1 | 19 | 41.04 |
CN(C)NC(=S)N(C)C=C | C=CN(C)C(=S)NN(C)C | false | CCC(C)C(C)CC(C)C | 159.258 | 47.3807 | 0.4128 | 2 | 1 | 23 | 18.51 | |
CC1OCC1CNC(N)=S | CC1OCC1CNC(N)=S | true | CC(C)CCC1CCC1C | C1COC1 | 160.242 | 43.6921 | -0.1455 | 2 | 2 | 22 | 47.28 |
C=CN(C=O)C1=CSC=N1 | C=CN(C=O)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 154.194 | 40.854 | 1.2494 | 3 | 0 | 16 | 33.2 |
CC1=NC=C2NC(=O)SN12 | Cc1ncc2[nH]c(=O)sn12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cncn2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC(N)CC1=CN=C(N)S1 | CC(N)Cc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 43.8798 | 0.615 | 4 | 2 | 21 | 64.93 |
CCCCN1SC(=O)C=C1 | CCCCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.238 | 43.487 | 1.7099 | 3 | 0 | 21 | 22 |
S1C=CC=C1C1=CN=CS1 | c1csc(-c2cncs2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cncs2)c1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
ClC1=CN(C=C)C=C1C=O | C=Cn1cc(Cl)c(C=O)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.584 | 41.2165 | 2.0545 | 2 | 0 | 16 | 22 |
CC(N)C1=CC(=NS1)C#C | C#Cc1cc(C(C)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.222 | 42.6514 | 1.1441 | 3 | 1 | 18 | 38.91 |
CC=C(C#N)C1=NSN=C1 | CC=C(C#N)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
CC1=NC(=O)C(Cl)=C(C)O1 | Cc1nc(=O)c(Cl)c(C)o1 | false | CC1CC(C)C(C)C(C)C1 | O=c1ccocn1 | 159.572 | 37.257 | 1.30504 | 3 | 0 | 16 | 43.1 |
CCN1C=CC2=CSC=C12 | CCn1ccc2cscc21 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 151.234 | 45.489 | 2.7227 | 2 | 0 | 19 | 4.93 |
CS(=O)(=O)NCCC=NO | CS(=O)(=O)NCCC=NO | true | CCCCCCC(C)(C)C | 166.202 | 37.742 | -0.6143 | 4 | 2 | 20 | 78.76 | |
CCC1=NSC(=C1)C1CC1 | CCc1cc(C2CC2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)sn1 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CC1CN1N1SC(=O)N=C1 | CC1CN1n1cnc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1ncn(N2CC2)s1 | 157.198 | 38.92 | -0.3551 | 5 | 0 | 17 | 37.9 |
O1C=CC=NC2=C1N=CS2 | C1=COc2ncsc2N=C1 | false | C1CCC2CCCC2CC1 | C1=COc2ncsc2N=C1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CS(=O)(=O)C=C(N)C=NO | CS(=O)(=O)C=C(N)C=NO | true | CCCC(C)CC(C)(C)C | 164.186 | 37.3927 | -0.7089 | 5 | 2 | 18 | 92.75 | |
CN1C=NC(=N)C(Cl)=C1C | Cc1c(Cl)c(=N)ncn1C | false | CC1CCC(C)C(C)C1C | N=c1cc[nH]cn1 | 157.604 | 38.8097 | 0.86139 | 3 | 1 | 18 | 41.67 |
CC12CC1OS(=O)(=O)N2N | CC12CC1OS(=O)(=O)N2N | true | CC1C(C)(C)CC2CC21C | O=S1(=O)NC2CC2O1 | 164.186 | 32.8412 | -1.0319 | 4 | 1 | 18 | 72.63 |
NCC1CC2=NSN=C2O1 | NCC1Cc2nsnc2O1 | false | CCC1CC2CCCC2C1 | C1Cc2nsnc2O1 | 157.198 | 37.0834 | -0.1997 | 5 | 1 | 17 | 61.03 |
O=CNC=CC1=CC=CS1 | O=CNC=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.206 | 42.5527 | 1.4648 | 2 | 1 | 17 | 29.1 |
NC1=CC(OCC#C)=NS1 | C#CCOc1cc(N)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
S=C1NCC(N1)C#CC#N | N#CC#CC1CNC(=S)N1 | false | CCCCC1CCC(C)C1 | S=C1NCCN1 | 151.194 | 40.9134 | -0.64032 | 2 | 2 | 15 | 47.85 |
CC1OC1S(=O)(=O)N(C)C | CC1OC1S(=O)(=O)N(C)C | true | CC1CC1C(C)(C)C(C)C | C1CO1 | 165.214 | 36.9418 | -0.3774 | 3 | 0 | 21 | 49.91 |
CN1CC1(C)CS(O)(=O)=O | CN1CC1(C)CS(=O)(=O)O | false | CC1CC1(C)CC(C)(C)C | C1CN1 | 165.214 | 37.4506 | -0.4217 | 3 | 1 | 21 | 57.38 |
CC1=C(Cl)C(=O)N=CN=N1 | Cc1nncnc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1ccnncn1 | 157.56 | 35.844 | 0.19362 | 4 | 0 | 14 | 55.74 |
CCC1CNC(C)S1(=O)=O | CCC1CNC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CC1OC2=C(Cl)C=CN=C12 | CC1Oc2c(Cl)ccnc21 | false | CC1CC2C(C)CCCC12 | c1cnc2c(c1)OC2 | 155.584 | 38.29 | 2.1884 | 2 | 0 | 16 | 22.12 |
CN1SC(=O)C=C1C(N)=N | Cn1sc(=O)cc1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 157.198 | 40.5761 | -0.26913 | 4 | 2 | 17 | 71.87 |
CC(N)CC(=C)S(N)(=O)=O | C=C(CC(C)N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
NC1=C2NS(=O)(=O)C2=CN1 | Nc1[nH]cc2c1NS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Nc2c[nH]cc21 | 159.17 | 36.0136 | -0.2889 | 3 | 3 | 15 | 87.98 |
CCOS(=O)(=O)C(C)CO | CCOS(=O)(=O)C(C)CO | true | CCCC(C)(C)C(C)CC | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CC1=C(SC(O)=C1)C1CN1 | Cc1cc(O)sc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CN2)c1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
C=C1C2CCC1NC(=S)N2 | C=C1C2CCC1NC(=S)N2 | true | CC1CC2CCC(C1)C2C | C=C1C2CCC1NC(=S)N2 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
CN(C)CC1CNC(=S)N1 | CN(C)CC1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 159.258 | 46.0784 | -0.6057 | 2 | 2 | 23 | 27.3 |
N=CNS(=O)(=O)CCC#C | C#CCCS(=O)(=O)NC=N | false | CCCCC(C)(C)CCC | 160.198 | 39.1562 | -0.46383 | 3 | 2 | 18 | 70.02 | |
CCCC#CC1=NC=CS1 | CCCC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 43.9 | 2.2947 | 2 | 0 | 19 | 12.89 |
NC1=CC(NC=N)=C(O)S1 | N=CNc1cc(N)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.198 | 42.8026 | 1.05487 | 4 | 4 | 17 | 82.13 |
N=CC=C1CS(=O)(=O)NN1 | N=CC=C1CS(=O)(=O)NN1 | true | CCCC1CCC(C)(C)C1 | C=C1CS(=O)(=O)NN1 | 161.186 | 36.9249 | -1.04253 | 4 | 3 | 17 | 82.05 |
CC1CN(C(C)=N)C(=S)N1 | CC(=N)N1CC(C)NC1=S | false | CC1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC(=CC#N)C1=NC=NS1 | CC(=CC#N)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
CC1=C(Cl)C2=C(NC=C2)O1 | Cc1oc2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccoc2[nH]1 | 155.584 | 40.3117 | 2.72272 | 1 | 1 | 16 | 28.93 |
CC1=C(Cl)C=NC(N1)=NO | Cc1[nH]c(=NO)ncc1Cl | false | CCC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 159.576 | 35.6842 | 0.66142 | 3 | 2 | 16 | 61.27 |
NC(=S)NC=CC(O)C#C | C#CC(O)C=CNC(N)=S | false | CCC(C)CCCC(C)C | 156.21 | 43.9009 | -0.6726 | 2 | 3 | 18 | 58.28 | |
CCC1CN2C=NSC2=N1 | CCC1CN2C=NSC2=N1 | true | CCC1CC2CCCC2C1 | C1=NSC2=NCCN12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
C=C1C(=O)NC2=C1C=NS2 | C=C1C(=O)Nc2sncc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2sncc21 | 152.178 | 39.7777 | 1.1084 | 3 | 1 | 14 | 41.99 |
COC1C(C)C2=CSC=C12 | COC1c2cscc2C1C | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 154.234 | 42.484 | 2.5527 | 2 | 0 | 20 | 9.23 |
CC(=C)C(C)=CS(N)(=O)=O | C=C(C)C(C)=CS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 | |
CNC1=NSC(OC=C)=N1 | C=COc1nc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 40.2807 | 1.1021 | 5 | 1 | 17 | 47.04 |
CC#CS(=O)(=O)C1CCC1 | CC#CS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 158.222 | 40.0088 | 0.9345 | 2 | 0 | 20 | 34.14 |
CCC(O)C1=NSC=C1N | CCC(O)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.7772 | 1.1687 | 4 | 2 | 20 | 59.14 |
NC1=C(SC(C=O)=N1)C=C | C=Cc1sc(C=O)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 42.0049 | 1.1808 | 4 | 1 | 16 | 55.98 |
CNC1CON=CS1(=O)=O | CNC1CON=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=NOCC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
ClC1=CSN=C1C(=C)C=C | C=CC(=C)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 171.652 | 46.355 | 2.9957 | 2 | 0 | 16 | 12.89 |
CNC1=CSC(CC=C)=C1 | C=CCc1cc(NC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 47.7667 | 2.5183 | 2 | 1 | 21 | 12.03 |
C1CC2OC1C1=NSN=C21 | C1CC2OC1c1nsnc12 | false | C1CC2C3CCC(C3)C2C1 | C1CC2OC1c1nsnc12 | 154.194 | 35.71 | 1.4443 | 4 | 0 | 16 | 35.01 |
CCNC1=CC(SN1)=NO | CCNc1cc(=NO)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 159.214 | 40.1829 | 0.7979 | 4 | 3 | 19 | 60.41 |
CCCN(C)S(=O)(=O)CN | CCCN(C)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 166.246 | 40.8952 | -0.4258 | 3 | 1 | 24 | 63.4 | |
CC1CC=CC2=C1C=NS2 | CC1CC=Cc2sncc21 | false | CC1CCCC2CCCC12 | C1=Cc2sncc2CC1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CNCC1=CC(SN1)=NO | CNCc1cc(=NO)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 159.214 | 38.7829 | 0.0855 | 4 | 3 | 19 | 60.41 |
NC1=C2CCOC2=C(O)S1 | Nc1sc(O)c2c1CCO2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCO2 | 157.194 | 39.5952 | 0.9708 | 4 | 2 | 17 | 55.48 |
NS(=O)(=O)C1CC(O1)C#C | C#CC1CC(S(N)(=O)=O)O1 | false | CCC1CC(C(C)(C)C)C1 | C1COC1 | 161.182 | 35.2182 | -0.9769 | 3 | 1 | 17 | 69.39 |
C=CCC#CC1=CSC=N1 | C=CCC#Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 43.806 | 2.0707 | 2 | 0 | 17 | 12.89 |
CCC(=N)N(OC)C(N)=S | CCC(=N)N(OC)C(N)=S | true | CCC(C)C(CC)C(C)C | 161.23 | 43.6511 | 0.48067 | 3 | 2 | 21 | 62.34 | |
CC1=NC=C(S1)C=CC#N | Cc1ncc(C=CC#N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
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